June Gunn Lee

June Gunn Lee is an emeritus research fellow at the Computational Science Center, Korea Institute of Science and Technology (KIST), Seoul, where he served for 28 years. He has also lectured at various universities in Korea for over 20 years. He has published about 70 papers both on engineering ceramics and computational materials science. Dr. Lee is a graduate of Hanyang University, Seoul, and acquired his PhD in materials science and engineering from the University of Utah. He has been involved in computational materials science ever since he was a visiting professor at Rutgers University, New Jersey, in 1993. Currently, he is lecturing at University of Seoul, Seoul.

This book is organized into nine chapters, starting with Chapter 1, which gives a general overview of computational science. Chapter 2 introduces MD methods based on classical mechanics: Its implementation into actual calculations follows in Chapter 3 with run examples of XMD and LAMMPS, respectively. Chapter 4 introduces first-principles methods based on quantum mechanics on a brief introductory level. Here, various illustrations and appropriate analogies will be presented to assist students to understand this tough subject. Chapter 5 is dedicated solely to the density functional theory (DFT) in detail, because this is the very first-principles method that can handle materials practically. Chapter 6 exclusively deals with solids and reveals how bulk materials can be represented with a handful of k-points. The chapter also provides how each orbital of electron leads to particular properties of solids such as total energy, band structure, and band gap. Finally, Chapters 7 through 9 implement the DFT into actual calculations with various codes such as Quantum Espresso, VASP, and MedeA-VASP, respectively. They cover from an atom to solids, and from simple GGA to GGA+U and hybrid methods. Chapter 9 specifically deals with advanced topics in DFT counting dispersion, +U, DFT with hybrid XC potentials, and ab initio MD by using a convenient GUI program, MedeA-VASP. Note that methods once considered as “too expensive” are now practical enough to treat materials, owing to the ever-increasing power of computers. Various postprocessing programs such as VESTA, VMD, and VTST will be exercised through the runs.